N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine dihydrochloride

• ChemBase编号: 263944
• 分子式: C14H21Cl2F3N2
• 平均质量: 345.2311496
• 单一同位素质量: 344.1033887
• SMILES: C(c1cc(CN(C2CCNCC2)C)ccc1)(F)(F)F.Cl.Cl
• Canonical SMILES: CN(C1CCNCC1)Cc1cccc(c1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C14H19F3N2.2ClH/c1-19(13-5-7-18-8-6-13)10-11-3-2-4-12(9-11)14(15,16)17;;/h2-4,9,13,18H,5-8,10H2,1H3;2*1H
• InChIKey: YUJOJUTWMWCJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine dihydrochloride
• IUPAC传统名: N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine dihydrochloride
• 别名: N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine dihydrochloride

登记号

• MDL号: MFCD13196211
• PubChem SID: 164319854
• PubChem CID: 45792455

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.9773686
• LogD (pH = 7.4): -0.7807555
• Log P: 2.4362493
• 摩尔折射率: 70.7308 cm^3
• 极化性: 26.513803 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 263 - 265°C
• 疏水性(logP): 2.471

产品相关信息

• 纯度: 95%